1-bromo-3-chloro-5-(2,2-dimethylpropylsulfonyl)-2-methylbenzene

C12H16BrClO2S — CID 170744008

IUPAC1-bromo-3-chloro-5-(2,2-dimethylpropylsulfonyl)-2-methylbenzene
SMILESCc1c(Cl)cc(S(=O)(=O)CC(C)(C)C)cc1Br
InChIInChI=1S/C12H16BrClO2S/c1-8-10(13)5-9(6-11(8)14)17(15,16)7-12(2,3)4/h5-6H,7H2,1-4H3
InChIKeyULENQCIGHBYCRG-UHFFFAOYSA-N
MW339.68 g/mol
LogP4.23
Rot. Bonds2

About 1-bromo-3-chloro-5-(2,2-dimethylpropylsulfonyl)-2-methylbenzene

1-bromo-3-chloro-5-(2,2-dimethylpropylsulfonyl)-2-methylbenzene (PubChem CID 170744008) has the molecular formula C12H16BrClO2S and a molecular weight of 339.68 g/mol. Its IUPAC name is 1-bromo-3-chloro-5-(2,2-dimethylpropylsulfonyl)-2-methylbenzene.

Molecular Properties

Compound Name1-bromo-3-chloro-5-(2,2-dimethylpropylsulfonyl)-2-methylbenzene
PubChem CID170744008
Molecular FormulaC12H16BrClO2S
Molecular Weight339.68 g/mol
Exact Mass337.97
IUPAC Name1-bromo-3-chloro-5-(2,2-dimethylpropylsulfonyl)-2-methylbenzene
SMILESCc1c(Cl)cc(S(=O)(=O)CC(C)(C)C)cc1Br
InChIInChI=1S/C12H16BrClO2S/c1-8-10(13)5-9(6-11(8)14)17(15,16)7-12(2,3)4/h5-6H,7H2,1-4H3
InChIKeyULENQCIGHBYCRG-UHFFFAOYSA-N
XLogP4.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.68
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Bromo-4-chloro-2-methyl-5-methylsulfonylbenzene
CID 10221442
2-Chloro-4-bromo-6-methylsulfonyl-m-xylene
CID 10859468
3-Bromo-5-chloro-4-methylbenzenesulfonic acid
CID 54235186
1-Bromomethyl-2-chloro-4-ethanesulfonyl-benzene
CID 67219826
1-Bromo-3-chloro-2,4-dimethyl-5-prop-2-enylsulfonylbenzene
CID 88449213
1-Bromo-2-[(2-bromo-4-methylphenyl)sulfonylmethyl]-3-chlorobenzene
CID 141073647
3-Bromo-5-chloro-4-methylbenzenesulfonyl chloride
CID 170565395
1-Bromo-3-chloro-5-(2,2-dimethylpropylsulfanyl)-2-methylbenzene
CID 170743938
1-(1-Bromoethyl)-2-chloro-4-methylsulfonylbenzene
CID 174544218
1-(1-Bromoethyl)-2-chloro-4-ethylsulfonylbenzene
CID 174544219
1-Bromo-3-chloro-2-(methylsulfonylmethyl)benzene
CID 130132900
3-Bromo-5-chloro-4-methylbenzenesulfonamide
CID 171001921

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-5-(2,2-dimethylpropylsulfonyl)-2-methylbenzene?
The IUPAC name of 1-bromo-3-chloro-5-(2,2-dimethylpropylsulfonyl)-2-methylbenzene (CID 170744008) is 1-bromo-3-chloro-5-(2,2-dimethylpropylsulfonyl)-2-methylbenzene.
What is the SMILES notation for 1-bromo-3-chloro-5-(2,2-dimethylpropylsulfonyl)-2-methylbenzene?
The canonical SMILES for 1-bromo-3-chloro-5-(2,2-dimethylpropylsulfonyl)-2-methylbenzene is Cc1c(Cl)cc(S(=O)(=O)CC(C)(C)C)cc1Br.
What is the InChIKey of 1-bromo-3-chloro-5-(2,2-dimethylpropylsulfonyl)-2-methylbenzene?
The InChIKey is ULENQCIGHBYCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClO2S/c1-8-10(13)5-9(6-11(8)14)17(15,16)7-12(2,3)4/h5-6H,7H2,1-4H3.
What are the key properties of 1-bromo-3-chloro-5-(2,2-dimethylpropylsulfonyl)-2-methylbenzene?
1-bromo-3-chloro-5-(2,2-dimethylpropylsulfonyl)-2-methylbenzene has a molecular weight of 339.68 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-5-(2,2-dimethylpropylsulfonyl)-2-methylbenzene is sourced from PubChem (CID 170744008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).